tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate

C15H27NO3 — CID 144811972

IUPACtert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate
SMILESCC/C=C\C(OCCNC(=O)OC(C)(C)C)=C(C)C
InChIInChI=1S/C15H27NO3/c1-7-8-9-13(12(2)3)18-11-10-16-14(17)19-15(4,5)6/h8-9H,7,10-11H2,1-6H3,(H,16,17)/b9-8-
InChIKeyXGXRIQVREWAMID-HJWRWDBZSA-N
MW269.38 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate

tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate (PubChem CID 144811972) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate
PubChem CID144811972
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate
SMILESCC/C=C\C(OCCNC(=O)OC(C)(C)C)=C(C)C
InChIInChI=1S/C15H27NO3/c1-7-8-9-13(12(2)3)18-11-10-16-14(17)19-15(4,5)6/h8-9H,7,10-11H2,1-6H3,(H,16,17)/b9-8-
InChIKeyXGXRIQVREWAMID-HJWRWDBZSA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate (CID 144811972) is tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate is CC/C=C\C(OCCNC(=O)OC(C)(C)C)=C(C)C.
What is the InChIKey of tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate?
The InChIKey is XGXRIQVREWAMID-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H27NO3/c1-7-8-9-13(12(2)3)18-11-10-16-14(17)19-15(4,5)6/h8-9H,7,10-11H2,1-6H3,(H,16,17)/b9-8-.
What are the key properties of tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate?
tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate has a molecular weight of 269.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate is sourced from PubChem (CID 144811972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).